methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate

C41H47BrN2O7 — CID 157186715

IUPACmethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.COCOc1cc(OC)ccc1-c1[nH]c2cc(C(=O)OC)ccc2c1C1CCCCC1
InChIInChI=1S/C25H29NO5.C16H18BrNO2/c1-28-15-31-22-14-18(29-2)10-12-20(22)24-23(16-7-5-4-6-8-16)19-11-9-17(25(27)30-3)13-21(19)26-24;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h9-14,16,26H,4-8,15H2,1-3H3;7-10,18H,2-6H2,1H3
InChIKeyAPFBJKIAHOBTIE-UHFFFAOYSA-N
MW759.74 g/mol
LogP10.43
Rot. Bonds9

About methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate

methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate (PubChem CID 157186715) has the molecular formula C41H47BrN2O7 and a molecular weight of 759.74 g/mol. Its IUPAC name is methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate
PubChem CID157186715
Molecular FormulaC41H47BrN2O7
Molecular Weight759.74 g/mol
Exact Mass758.26
IUPAC Namemethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.COCOc1cc(OC)ccc1-c1[nH]c2cc(C(=O)OC)ccc2c1C1CCCCC1
InChIInChI=1S/C25H29NO5.C16H18BrNO2/c1-28-15-31-22-14-18(29-2)10-12-20(22)24-23(16-7-5-4-6-8-16)19-11-9-17(25(27)30-3)13-21(19)26-24;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h9-14,16,26H,4-8,15H2,1-3H3;7-10,18H,2-6H2,1H3
InChIKeyAPFBJKIAHOBTIE-UHFFFAOYSA-N
XLogP10.43
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.74
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate
CID 68785925
methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate
CID 157150462
methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate
CID 59549050
methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 159409035
prop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
CID 66756772
methyl 2-[5-amino-2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-3-cyclohexyl-1H-indole-6-carboxylate
CID 59664806
3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid
CID 150192995
methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate
CID 118619147
dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate
CID 24739416
3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylic acid
CID 68613166
2-(3-cyclopentyl-7-methoxy-2-oxo-1H-quinolin-4-yl)acetamide
CID 69133416
methyl 9-(cyclohexylmethyl)-7-methoxycarbazole-3-carboxylate
CID 56651695

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate (CID 157186715) is methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.COCOc1cc(OC)ccc1-c1[nH]c2cc(C(=O)OC)ccc2c1C1CCCCC1.
What is the InChIKey of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate?
The InChIKey is APFBJKIAHOBTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5.C16H18BrNO2/c1-28-15-31-22-14-18(29-2)10-12-20(22)24-23(16-7-5-4-6-8-16)19-11-9-17(25(27)30-3)13-21(19)26-24;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h9-14,16,26H,4-8,15H2,1-3H3;7-10,18H,2-6H2,1H3.
What are the key properties of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate?
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate has a molecular weight of 759.74 g/mol, XLogP of 10.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 157186715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).